(3R)-3-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid

C14H24F3N3O5 — CID 155964166

IUPAC(3R)-3-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H](CC(=O)O)NC1CCN(C(=O)N(C)C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H23N3O3.C2HF3O2/c1-9(8-11(16)17)13-10-4-6-15(7-5-10)12(18)14(2)3;3-2(4,5)1(6)7/h9-10,13H,4-8H2,1-3H3,(H,16,17);(H,6,7)/t9-;/m1./s1
InChIKeyXKVHRHOEXFPGSV-SBSPUUFOSA-N
MW371.36 g/mol
LogP1.22
Rot. Bonds4

About (3R)-3-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid

(3R)-3-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 155964166) has the molecular formula C14H24F3N3O5 and a molecular weight of 371.36 g/mol. Its IUPAC name is (3R)-3-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-3-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID155964166
Molecular FormulaC14H24F3N3O5
Molecular Weight371.36 g/mol
Exact Mass371.17
IUPAC Name(3R)-3-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H](CC(=O)O)NC1CCN(C(=O)N(C)C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H23N3O3.C2HF3O2/c1-9(8-11(16)17)13-10-4-6-15(7-5-10)12(18)14(2)3;3-2(4,5)1(6)7/h9-10,13H,4-8H2,1-3H3,(H,16,17);(H,6,7)/t9-;/m1./s1
InChIKeyXKVHRHOEXFPGSV-SBSPUUFOSA-N
XLogP1.22
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid
CID 174864512
1-Ethyl-3-piperidin-4-ylurea;2,2,2-trifluoroacetic acid
CID 174864517
N-methyl-N-piperidin-4-ylpiperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 175812497
3-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009560
3-[[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009713
3-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55010095
3-[[4-(2,2,2-Trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
CID 62969872
3-[Ethyl(3,3,3-trifluoropropylcarbamoyl)amino]butanoic acid
CID 63228045
1-(Piperidin-4-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708185
2-[[[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]butanoic acid
CID 65222434
3-Methyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 65530020
2-Methyl-3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 65530211

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-3-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid (CID 155964166) is (3R)-3-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-3-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-3-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid is C[C@H](CC(=O)O)NC1CCN(C(=O)N(C)C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-3-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XKVHRHOEXFPGSV-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H23N3O3.C2HF3O2/c1-9(8-11(16)17)13-10-4-6-15(7-5-10)12(18)14(2)3;3-2(4,5)1(6)7/h9-10,13H,4-8H2,1-3H3,(H,16,17);(H,6,7)/t9-;/m1./s1.
What are the key properties of (3R)-3-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
(3R)-3-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 371.36 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155964166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).